N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

C23H22N4O4S3 — CID 23101438

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
SMILESCc1c(NC(=O)CSc2ccc(NS(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H22N4O4S3/c1-16-22(23(29)27(26(16)2)18-7-4-3-5-8-18)24-20(28)15-33-19-12-10-17(11-13-19)25-34(30,31)21-9-6-14-32-21/h3-14,25H,15H2,1-2H3,(H,24,28)
InChIKeyRXFZKLJJDTXGOD-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.08
Rot. Bonds8

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (PubChem CID 23101438) has the molecular formula C23H22N4O4S3 and a molecular weight of 514.65 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
PubChem CID23101438
Molecular FormulaC23H22N4O4S3
Molecular Weight514.65 g/mol
Exact Mass514.08
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
SMILESCc1c(NC(=O)CSc2ccc(NS(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H22N4O4S3/c1-16-22(23(29)27(26(16)2)18-7-4-3-5-8-18)24-20(28)15-33-19-12-10-17(11-13-19)25-34(30,31)21-9-6-14-32-21/h3-14,25H,15H2,1-2H3,(H,24,28)
InChIKeyRXFZKLJJDTXGOD-UHFFFAOYSA-N
XLogP4.08
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 23095595
N-(2,4-dimethylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 22779734
N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21167259
N-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 23098780
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 55346034
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 4848089
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799589
4-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18898872
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 985820
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 25480851
N-(5-chloro-2-methoxyphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 23096482

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide (CID 23101438) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is Cc1c(NC(=O)CSc2ccc(NS(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
The InChIKey is RXFZKLJJDTXGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S3/c1-16-22(23(29)27(26(16)2)18-7-4-3-5-8-18)24-20(28)15-33-19-12-10-17(11-13-19)25-34(30,31)21-9-6-14-32-21/h3-14,25H,15H2,1-2H3,(H,24,28).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide has a molecular weight of 514.65 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 23101438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).